N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide

C21H19FN8O5 — CID 140697768

About N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide

N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide (PubChem CID 140697768) has the molecular formula C21H19FN8O5 and a molecular weight of 482.43 g/mol. Its IUPAC name is N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide
• PubChem CID: 140697768
• Molecular Formula: C21H19FN8O5
• Molecular Weight: 482.43 g/mol
• Exact Mass: 482.15
• IUPAC Name: N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide
• SMILES: C[C@]1(C(O)C(=O)Nc2cc(F)c3c(N)noc3c2)OCCN(c2ccn(-c3ccnnc3)n2)C1=O
• InChI: InChI=1S/C21H19FN8O5/c1-21(17(31)19(32)26-11-8-13(22)16-14(9-11)35-28-18(16)23)20(33)29(6-7-34-21)15-3-5-30(27-15)12-2-4-24-25-10-12/h2-5,8-10,17,31H,6-7H2,1H3,(H2,23,28)(H,26,32)/t17?,21-/m1/s1
• InChIKey: LBLNZAWCXWTCOM-FBLFFUNLSA-N
• XLogP: 0.65
• TPSA: 174.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.43
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide?

The IUPAC name of N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide (CID 140697768) is N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide.

What is the SMILES notation for N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide?

The canonical SMILES for N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide is C[C@]1(C(O)C(=O)Nc2cc(F)c3c(N)noc3c2)OCCN(c2ccn(-c3ccnnc3)n2)C1=O.

What is the InChIKey of N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide?

The InChIKey is LBLNZAWCXWTCOM-FBLFFUNLSA-N. The full InChI is InChI=1S/C21H19FN8O5/c1-21(17(31)19(32)26-11-8-13(22)16-14(9-11)35-28-18(16)23)20(33)29(6-7-34-21)15-3-5-30(27-15)12-2-4-24-25-10-12/h2-5,8-10,17,31H,6-7H2,1H3,(H2,23,28)(H,26,32)/t17?,21-/m1/s1.

What are the key properties of N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide?

N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide has a molecular weight of 482.43 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide is sourced from PubChem (CID 140697768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).